摘要
用蒙特卡洛法计算机模拟研究了 2.7NaF·AlF_3系熔液结构。计算结果表明:熔液中 Al^(3+)离子的第一配位数平均为4个F^-离子,熔液中的主要质点因此是 AlF_4^-离子。此外在未分解的 AIF_6^(3-)离子中存在比较稳定的 AlF_3 由于质点间的交互作用还形成 Al_2F_7^-离子。
The structure of cryolite melts was studied using Monte Carlo method withcomputer simulation. It was found that in the 2.7 NaF--AlF_3 melts system themean value of first coordination number of F^- ions around Al^(3+) ion is 4, andtherefore the species presented in melts are mainly the AlF_4^- ions. In addition,there are some rather stable AlF_3 in the undissociated AlF_6^(3-) complex ions, andAI_2F_7^- ions are also formed due to the interactions among various species.
关键词
冰晶石
熔液结构
计算机模拟
cryolite melte
Monte Carlo method
computer simulation
